# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_a
#TrackingRef 'A.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H43 N7 Ni3 O17'
_chemical_formula_weight         1117.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.3877(7)
_cell_length_b                   22.2348(8)
_cell_length_c                   13.2146(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.580(3)
_cell_angle_gamma                90.00
_cell_volume                     5392.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3656
_cell_measurement_theta_min      2.3912
_cell_measurement_theta_max      28.0928

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10825
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4754
_reflns_number_gt                3354
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4754
_refine_ls_number_parameters     289
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.2259
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_restrained_S_all      1.424
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.19284(5) 0.78228(4) 0.74501(6) 0.0137(3) Uani 1 1 d . . .
Ni2 Ni 1.2500 0.7500 0.5000 0.0127(3) Uani 1 2 d S . .
O6 O 1.3031(3) 0.7821(2) 0.7387(3) 0.0221(12) Uani 1 1 d . . .
N1 N 1.0774(3) 0.7844(3) 0.7560(4) 0.0190(13) Uani 1 1 d . . .
O4 O 1.1877(2) 0.6912(2) 0.7283(3) 0.0177(11) Uani 1 1 d . . .
O2 O 1.3013(3) 0.3746(2) 0.7257(3) 0.0206(11) Uani 1 1 d . . .
O5 O 1.3379(3) 0.7809(2) 0.5802(4) 0.0248(12) Uani 1 1 d . . .
O7 O 1.1782(2) 0.7986(2) 0.5882(3) 0.0158(10) Uani 1 1 d . . .
N2 N 1.2201(3) 0.7651(3) 0.9035(4) 0.0190(13) Uani 1 1 d . . .
O3 O 1.2487(3) 0.6751(2) 0.5883(4) 0.0250(12) Uani 1 1 d . . .
O1 O 1.2721(4) 0.4014(3) 0.8819(4) 0.0490(19) Uani 1 1 d . . .
C16 C 1.1995(4) 0.7165(3) 0.9514(5) 0.0213(16) Uani 1 1 d . . .
H16A H 1.1642 0.6917 0.9198 0.026 Uiso 1 1 calc R . .
C15 C 1.2712(4) 0.7990(3) 0.9524(5) 0.0222(17) Uani 1 1 d . . .
H15A H 1.2875 0.8336 0.9215 0.027 Uiso 1 1 calc R . .
C6 C 1.2739(4) 0.4938(4) 0.6574(6) 0.0296(19) Uani 1 1 d . . .
H6A H 1.2913 0.4670 0.6106 0.036 Uiso 1 1 calc R . .
C12 C 1.3487(4) 0.7822(3) 0.6744(5) 0.0191(16) Uani 1 1 d . . .
C8 C 1.2222(4) 0.6587(3) 0.6693(5) 0.0167(15) Uani 1 1 d . . .
C10 C 1.4277(4) 0.7840(3) 0.7139(5) 0.0190(16) Uani 1 1 d . . .
C4 C 1.2330(4) 0.5936(3) 0.6978(5) 0.0191(16) Uani 1 1 d . . .
C7 C 1.2801(4) 0.4117(3) 0.7903(5) 0.0235(17) Uani 1 1 d . . .
C14 C 1.0378(4) 0.8347(4) 0.7526(7) 0.038(2) Uani 1 1 d . . .
H14A H 1.0620 0.8715 0.7539 0.046 Uiso 1 1 calc R . .
C5 C 1.2593(4) 0.5532(3) 0.6300(5) 0.0283(19) Uani 1 1 d . . .
H5A H 1.2674 0.5659 0.5646 0.034 Uiso 1 1 calc R . .
C1 C 1.2623(4) 0.4751(3) 0.7552(5) 0.0209(16) Uani 1 1 d . . .
C3 C 1.2179(4) 0.5743(3) 0.7945(6) 0.0305(19) Uani 1 1 d . . .
H3A H 1.1979 0.6006 0.8398 0.037 Uiso 1 1 calc R . .
C2 C 1.2332(5) 0.5151(4) 0.8225(6) 0.033(2) Uani 1 1 d . . .
H2A H 1.2239 0.5021 0.8874 0.039 Uiso 1 1 calc R . .
C11 C 1.4821(4) 0.7848(4) 0.6465(6) 0.035(2) Uani 1 1 d . . .
H11A H 1.4704 0.7851 0.5770 0.042 Uiso 1 1 calc R . .
C9 C 1.4453(4) 0.7851(4) 0.8163(6) 0.029(2) Uani 1 1 d . . .
H9A H 1.4084 0.7860 0.8613 0.035 Uiso 1 1 calc R . .
C13 C 1.0372(4) 0.7341(4) 0.7544(8) 0.044(3) Uani 1 1 d . . .
H13A H 1.0612 0.6973 0.7595 0.053 Uiso 1 1 calc R . .
N4 N 0.4807(6) 0.9137(4) 0.5092(8) 0.087(3) Uiso 1 1 d D . .
O9 O 0.5893(6) 0.8915(5) 0.4710(9) 0.128(4) Uiso 1 1 d D . .
C22 C 0.5494(8) 0.9142(4) 0.5320(10) 0.085(4) Uiso 1 1 d D . .
C24 C 0.4523(9) 0.8863(6) 0.4123(12) 0.120(6) Uiso 1 1 d D . .
H24A H 0.4922 0.8712 0.3763 0.180 Uiso 1 1 calc R . .
H24B H 0.4265 0.9162 0.3718 0.180 Uiso 1 1 calc R . .
H24C H 0.4199 0.8539 0.4261 0.180 Uiso 1 1 calc R . .
C23 C 0.4313(10) 0.9403(6) 0.5799(14) 0.153(7) Uiso 1 1 d D . .
H23A H 0.4591 0.9559 0.6379 0.230 Uiso 1 1 calc R . .
H23B H 0.3982 0.9101 0.6012 0.230 Uiso 1 1 calc R . .
H23C H 0.4042 0.9724 0.5467 0.230 Uiso 1 1 calc R . .
C21 C 0.5771(8) 0.9425(6) 0.6317(11) 0.120(6) Uiso 1 1 d D . .
H21A H 0.6293 0.9396 0.6385 0.180 Uiso 1 1 calc R . .
H21B H 0.5566 0.9217 0.6869 0.180 Uiso 1 1 calc R . .
H21C H 0.5629 0.9840 0.6326 0.180 Uiso 1 1 calc R . .
O8 O 1.0352(5) 0.8387(3) 0.5162(7) 0.025(2) Uiso 0.50 1 d PD . .
C20 C 0.8978(10) 0.8501(7) 0.4713(13) 0.054(5) Uiso 0.50 1 d PD . .
H20A H 0.9249 0.8369 0.5316 0.080 Uiso 0.50 1 calc PR . .
H20B H 0.8655 0.8187 0.4470 0.080 Uiso 0.50 1 calc PR . .
H20C H 0.8699 0.8851 0.4864 0.080 Uiso 0.50 1 calc PR . .
C18 C 1.0225(10) 0.8565(4) 0.4287(9) 0.081(8) Uiso 0.50 1 d PD . .
C17 C 1.0754(12) 0.8705(8) 0.3544(15) 0.074(7) Uiso 0.50 1 d PD . .
H17A H 1.1232 0.8722 0.3818 0.088 Uiso 0.50 1 calc PR . .
N3 N 0.9476(9) 0.8647(6) 0.3942(14) 0.107(8) Uiso 0.50 1 d PD . .
C19 C 0.9338(17) 0.8862(10) 0.2890(14) 0.144(14) Uiso 0.50 1 d PD . .
H19A H 0.9256 0.9272 0.2949 0.173 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0130(5) 0.0125(5) 0.0155(5) -0.0002(4) 0.0003(3) -0.0003(4)
Ni2 0.0145(7) 0.0101(6) 0.0133(6) 0.0013(5) -0.0014(5) -0.0005(5)
O6 0.014(3) 0.033(3) 0.019(3) 0.001(2) -0.002(2) -0.001(2)
N1 0.018(3) 0.017(3) 0.022(3) 0.000(3) 0.000(2) 0.000(3)
O4 0.022(3) 0.008(2) 0.023(3) 0.002(2) 0.005(2) 0.003(2)
O2 0.025(3) 0.015(3) 0.023(3) 0.003(2) 0.007(2) 0.005(2)
O5 0.017(3) 0.035(3) 0.022(3) -0.003(2) -0.006(2) -0.007(2)
O7 0.022(3) 0.011(2) 0.015(2) -0.001(2) 0.0028(19) 0.002(2)
N2 0.021(3) 0.021(3) 0.016(3) 0.001(3) 0.005(2) 0.003(3)
O3 0.038(3) 0.014(3) 0.024(3) 0.004(2) 0.009(2) 0.006(2)
O1 0.104(6) 0.023(3) 0.021(3) 0.003(3) 0.012(3) 0.021(3)
C16 0.024(4) 0.019(4) 0.021(4) -0.007(3) 0.001(3) -0.003(3)
C15 0.022(4) 0.022(4) 0.022(4) 0.000(3) 0.002(3) -0.006(3)
C6 0.049(5) 0.023(4) 0.018(4) 0.002(3) 0.012(3) 0.006(4)
C12 0.019(4) 0.021(4) 0.018(4) 0.000(3) -0.001(3) -0.004(3)
C8 0.009(3) 0.020(4) 0.020(4) 0.004(3) -0.004(3) 0.000(3)
C10 0.009(3) 0.024(4) 0.024(4) 0.000(3) 0.002(3) -0.002(3)
C4 0.018(4) 0.016(4) 0.023(4) 0.003(3) 0.000(3) 0.002(3)
C7 0.032(4) 0.013(4) 0.026(4) 0.004(3) 0.003(3) 0.002(3)
C14 0.026(4) 0.022(4) 0.067(6) -0.005(4) 0.007(4) -0.008(4)
C5 0.048(5) 0.022(4) 0.015(4) 0.008(3) 0.005(3) 0.005(4)
C1 0.023(4) 0.015(4) 0.025(4) -0.001(3) -0.001(3) -0.002(3)
C3 0.045(5) 0.019(4) 0.028(4) -0.003(4) 0.015(4) 0.008(4)
C2 0.052(6) 0.022(4) 0.027(4) 0.009(4) 0.017(4) 0.011(4)
C11 0.024(4) 0.058(6) 0.021(4) 0.001(4) -0.003(3) -0.005(4)
C9 0.013(4) 0.053(6) 0.022(4) -0.001(4) 0.001(3) 0.004(4)
C13 0.020(4) 0.016(4) 0.096(8) 0.000(5) 0.010(5) -0.001(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.034(5) . ?
Ni1 O4 2.039(5) . ?
Ni1 O2 2.090(5) 4_756 ?
Ni1 O7 2.104(4) . ?
Ni1 N1 2.138(6) . ?
Ni1 N2 2.157(6) . ?
Ni2 O5 1.999(5) 7_766 ?
Ni2 O5 1.999(5) . ?
Ni2 O3 2.035(5) . ?
Ni2 O3 2.035(5) 7_766 ?
Ni2 O7 2.112(4) . ?
Ni2 O7 2.112(4) 7_766 ?
O6 C12 1.230(8) . ?
N1 C13 1.339(10) . ?
N1 C14 1.334(10) . ?
O4 C8 1.263(8) . ?
O2 C7 1.267(8) . ?
O2 Ni1 2.090(5) 4_746 ?
O5 C12 1.249(8) . ?
N2 C16 1.321(9) . ?
N2 C15 1.339(9) . ?
O3 C8 1.257(8) . ?
O1 C7 1.251(8) . ?
C16 C15 1.393(10) 7_767 ?
C16 H16A 0.9300 . ?
C15 C16 1.393(10) 7_767 ?
C15 H15A 0.9300 . ?
C6 C1 1.387(10) . ?
C6 C5 1.391(11) . ?
C6 H6A 0.9300 . ?
C12 C10 1.513(9) . ?
C8 C4 1.505(9) . ?
C10 C9 1.371(10) . ?
C10 C11 1.381(10) . ?
C4 C5 1.378(10) . ?
C4 C3 1.392(10) . ?
C7 C1 1.513(10) . ?
C14 C14 1.387(15) 2_756 ?
C14 H14A 0.9300 . ?
C5 H5A 0.9300 . ?
C1 C2 1.389(10) . ?
C3 C2 1.392(10) . ?
C3 H3A 0.9300 . ?
C2 H2A 0.9300 . ?
C11 C9 1.393(10) 2_856 ?
C11 H11A 0.9300 . ?
C9 C11 1.393(10) 2_856 ?
C9 H9A 0.9300 . ?
C13 C13 1.365(16) 2_756 ?
C13 H13A 0.9300 . ?
N4 C22 1.279(16) . ?
N4 C24 1.483(17) . ?
N4 C23 1.467(18) . ?
O9 C22 1.231(15) . ?
C22 C21 1.519(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O8 C18 1.231(9) . ?
C20 N3 1.449(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 N3 1.436(10) . ?
C18 C17 1.459(10) . ?
C17 C19 1.92(3) 2_755 ?
C17 H17A 0.9300 . ?
N3 C19 1.477(9) . ?
C19 C17 1.92(3) 2_755 ?
C19 H19A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Ni1 O4 91.94(19) . . ?
O6 Ni1 O2 88.3(2) . 4_756 ?
O4 Ni1 O2 175.55(18) . 4_756 ?
O6 Ni1 O7 91.54(18) . . ?
O4 Ni1 O7 93.54(18) . . ?
O2 Ni1 O7 90.90(18) 4_756 . ?
O6 Ni1 N1 178.1(2) . . ?
O4 Ni1 N1 89.4(2) . . ?
O2 Ni1 N1 90.3(2) 4_756 . ?
O7 Ni1 N1 89.8(2) . . ?
O6 Ni1 N2 82.4(2) . . ?
O4 Ni1 N2 86.3(2) . . ?
O2 Ni1 N2 89.3(2) 4_756 . ?
O7 Ni1 N2 173.9(2) . . ?
N1 Ni1 N2 96.3(2) . . ?
O5 Ni2 O5 180.0(3) 7_766 . ?
O5 Ni2 O3 89.1(2) 7_766 . ?
O5 Ni2 O3 90.9(2) . . ?
O5 Ni2 O3 90.9(2) 7_766 7_766 ?
O5 Ni2 O3 89.1(2) . 7_766 ?
O3 Ni2 O3 180.0(3) . 7_766 ?
O5 Ni2 O7 87.45(19) 7_766 . ?
O5 Ni2 O7 92.55(19) . . ?
O3 Ni2 O7 94.11(18) . . ?
O3 Ni2 O7 85.89(18) 7_766 . ?
O5 Ni2 O7 92.55(19) 7_766 7_766 ?
O5 Ni2 O7 87.45(19) . 7_766 ?
O3 Ni2 O7 85.89(18) . 7_766 ?
O3 Ni2 O7 94.11(18) 7_766 7_766 ?
O7 Ni2 O7 180.000(1) . 7_766 ?
C12 O6 Ni1 138.8(5) . . ?
C13 N1 C14 113.6(7) . . ?
C13 N1 Ni1 122.0(5) . . ?
C14 N1 Ni1 123.9(5) . . ?
C8 O4 Ni1 127.9(4) . . ?
C7 O2 Ni1 121.9(4) . 4_746 ?
C12 O5 Ni2 127.5(5) . . ?
Ni1 O7 Ni2 114.2(2) . . ?
C16 N2 C15 116.3(6) . . ?
C16 N2 Ni1 123.6(5) . . ?
C15 N2 Ni1 118.9(5) . . ?
C8 O3 Ni2 138.1(5) . . ?
N2 C16 C15 122.2(7) . 7_767 ?
N2 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 7_767 . ?
N2 C15 C16 121.4(7) . 7_767 ?
N2 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 7_767 . ?
C1 C6 C5 119.3(7) . . ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
O6 C12 O5 128.0(7) . . ?
O6 C12 C10 116.3(6) . . ?
O5 C12 C10 115.7(6) . . ?
O3 C8 O4 126.6(7) . . ?
O3 C8 C4 116.1(6) . . ?
O4 C8 C4 117.3(6) . . ?
C9 C10 C11 120.0(7) . . ?
C9 C10 C12 120.2(6) . . ?
C11 C10 C12 119.8(7) . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 C8 120.7(6) . . ?
C3 C4 C8 119.7(6) . . ?
O1 C7 O2 126.4(7) . . ?
O1 C7 C1 115.5(6) . . ?
O2 C7 C1 118.1(6) . . ?
N1 C14 C14 123.0(4) . 2_756 ?
N1 C14 H14A 118.5 . . ?
C14 C14 H14A 118.5 2_756 . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C6 C1 C2 119.5(7) . . ?
C6 C1 C7 121.5(7) . . ?
C2 C1 C7 119.0(7) . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C2 C1 121.0(7) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C9 C11 C10 119.3(7) 2_856 . ?
C9 C11 H11A 120.4 2_856 . ?
C10 C11 H11A 120.4 . . ?
C11 C9 C10 120.7(7) 2_856 . ?
C11 C9 H9A 119.7 2_856 . ?
C10 C9 H9A 119.7 . . ?
N1 C13 C13 123.4(5) . 2_756 ?
N1 C13 H13A 118.3 . . ?
C13 C13 H13A 118.3 2_756 . ?
C22 N4 C24 119.7(13) . . ?
C22 N4 C23 119.2(14) . . ?
C24 N4 C23 121.1(13) . . ?
O9 C22 N4 117.5(14) . . ?
O9 C22 C21 123.7(15) . . ?
N4 C22 C21 118.7(14) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C18 N3 117.4(16) . . ?
O8 C18 C17 127.4(17) . . ?
N3 C18 C17 115.2(15) . . ?
C18 C17 C19 132.9(17) . 2_755 ?
C18 C17 H17A 113.6 . . ?
C19 C17 H17A 113.5 2_755 . ?
C18 N3 C20 112.6(16) . . ?
C18 N3 C19 116.4(17) . . ?
C20 N3 C19 131.0(13) . . ?
N3 C19 C17 150.3(9) . 2_755 ?
N3 C19 H19A 104.8 . . ?
C17 C19 H19A 104.8 2_755 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.177



_database_code_depnum_ccdc_archive 'CCDC 931257'